methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate

C16H22N4O4 — CID 163739620

IUPACmethyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)=C(C)C
InChIInChI=1S/C16H22N4O4/c1-9(2)12(19-14(21)11-8-17-6-7-18-11)15(22)20-13(10(3)4)16(23)24-5/h6-9,12H,1-5H3,(H,19,21)(H,20,22)/t12-/m0/s1
InChIKeyLGQCPSMRNOKISR-LBPRGKRZSA-N
MW334.38 g/mol
LogP0.81
Rot. Bonds6

About methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate

methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate (PubChem CID 163739620) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate
PubChem CID163739620
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namemethyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate
SMILESCOC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)=C(C)C
InChIInChI=1S/C16H22N4O4/c1-9(2)12(19-14(21)11-8-17-6-7-18-11)15(22)20-13(10(3)4)16(23)24-5/h6-9,12H,1-5H3,(H,19,21)(H,20,22)/t12-/m0/s1
InChIKeyLGQCPSMRNOKISR-LBPRGKRZSA-N
XLogP0.81
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate?
The IUPAC name of methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate (CID 163739620) is methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate is COC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)=C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate?
The InChIKey is LGQCPSMRNOKISR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-9(2)12(19-14(21)11-8-17-6-7-18-11)15(22)20-13(10(3)4)16(23)24-5/h6-9,12H,1-5H3,(H,19,21)(H,20,22)/t12-/m0/s1.
What are the key properties of methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate?
methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate has a molecular weight of 334.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[(2S)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]but-2-enoate is sourced from PubChem (CID 163739620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).